2-[benzyl-[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide

C28H32ClN3O4S — CID 132686473

IUPAC2-[benzyl-[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)C(CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C28H32ClN3O4S/c1-3-19-30-28(34)26(4-2)31(20-22-11-7-5-8-12-22)27(33)21-32(24-13-9-6-10-14-24)37(35,36)25-17-15-23(29)16-18-25/h5-18,26H,3-4,19-21H2,1-2H3,(H,30,34)
InChIKeyBTARRGDZFULRSQ-UHFFFAOYSA-N
MW542.10 g/mol
LogP4.87
Rot. Bonds12

About 2-[benzyl-[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide

2-[benzyl-[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide (PubChem CID 132686473) has the molecular formula C28H32ClN3O4S and a molecular weight of 542.10 g/mol. Its IUPAC name is 2-[benzyl-[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name2-[benzyl-[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
PubChem CID132686473
Molecular FormulaC28H32ClN3O4S
Molecular Weight542.10 g/mol
Exact Mass541.18
IUPAC Name2-[benzyl-[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)C(CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C28H32ClN3O4S/c1-3-19-30-28(34)26(4-2)31(20-22-11-7-5-8-12-22)27(33)21-32(24-13-9-6-10-14-24)37(35,36)25-17-15-23(29)16-18-25/h5-18,26H,3-4,19-21H2,1-2H3,(H,30,34)
InChIKeyBTARRGDZFULRSQ-UHFFFAOYSA-N
XLogP4.87
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.10
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 132689816
(2R)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-benzylamino]-N-propylbutanamide
CID 100537013
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100553420
(2R)-2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-N-propylbutanamide
CID 100540567
(2S)-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100632562
2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-benzylamino]-N-butylbutanamide
CID 132739893
2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-butylbutanamide
CID 132739954
(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 100577888
2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 132696411
2-[benzyl-[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butylbutanamide
CID 132743282
2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132739845
(2S)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100571706

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide?
The IUPAC name of 2-[benzyl-[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide (CID 132686473) is 2-[benzyl-[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide.
What is the SMILES notation for 2-[benzyl-[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide?
The canonical SMILES for 2-[benzyl-[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide is CCCNC(=O)C(CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[benzyl-[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide?
The InChIKey is BTARRGDZFULRSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN3O4S/c1-3-19-30-28(34)26(4-2)31(20-22-11-7-5-8-12-22)27(33)21-32(24-13-9-6-10-14-24)37(35,36)25-17-15-23(29)16-18-25/h5-18,26H,3-4,19-21H2,1-2H3,(H,30,34).
What are the key properties of 2-[benzyl-[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide?
2-[benzyl-[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide has a molecular weight of 542.10 g/mol, XLogP of 4.87, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide is sourced from PubChem (CID 132686473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).